HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 7.725 | 27.317 | 16.844 | 90.00 | 97.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.635 | 26.424 | 16.356 | 90.00 | 97.39 | 90.00 | -2282.048 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 7.516 | 26.819 | 16.511 | 90.00 | 96.91 | 90.00 | -281965.587 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 7.666 | 27.219 | 16.771 | 90.00 | 97.35 | 90.00 | -2265.863 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.592 | 26.437 | 16.376 | 90.00 | 97.42 | 90.00 | -2282.012 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.418 | 26.898 | 16.734 | 90.00 | 97.42 | 90.00 | -281965.423 kJ/mol | 1.06% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.577 | 27.167 | 16.915 | 90.00 | 97.90 | 90.00 | -2265.551 eV | 0.49% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.